[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate

C27H25F3N4O2 — CID 70825804

IUPAC[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(-c4ccccn4)cc3n2C2CCC2)cc1)C(F)(F)F
InChIInChI=1S/C27H25F3N4O2/c1-16(27(28,29)30)36-26(35)33-19-11-8-17(9-12-19)25-24(31)21-13-10-18(22-7-2-3-14-32-22)15-23(21)34(25)20-5-4-6-20/h2-3,7-16,20H,4-6,31H2,1H3,(H,33,35)/t16-/m1/s1
InChIKeyMQJCMLKXDZRGKN-MRXNPFEDSA-N
MW494.52 g/mol
LogP7.18
Rot. Bonds5

About [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate

[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate (PubChem CID 70825804) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate
PubChem CID70825804
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(-c4ccccn4)cc3n2C2CCC2)cc1)C(F)(F)F
InChIInChI=1S/C27H25F3N4O2/c1-16(27(28,29)30)36-26(35)33-19-11-8-17(9-12-19)25-24(31)21-13-10-18(22-7-2-3-14-32-22)15-23(21)34(25)20-5-4-6-20/h2-3,7-16,20H,4-6,31H2,1H3,(H,33,35)/t16-/m1/s1
InChIKeyMQJCMLKXDZRGKN-MRXNPFEDSA-N
XLogP7.18
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate?
The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate (CID 70825804) is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate.
What is the SMILES notation for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate?
The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(-c4ccccn4)cc3n2C2CCC2)cc1)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate?
The InChIKey is MQJCMLKXDZRGKN-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c1-16(27(28,29)30)36-26(35)33-19-11-8-17(9-12-19)25-24(31)21-13-10-18(22-7-2-3-14-32-22)15-23(21)34(25)20-5-4-6-20/h2-3,7-16,20H,4-6,31H2,1H3,(H,33,35)/t16-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate?
[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate has a molecular weight of 494.52 g/mol, XLogP of 7.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 70825804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).